Add a harness for MACE-OFF23 and local MACE models

MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

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Add a harness for MACE-OFF23 and local MACE models #441

Closed jthorton closed 3 months ago

jthorton commented 6 months ago

Description

This PR adds a new harness for ML models based on the MACE architecture, supporting local models and three general organic force field published models (MACE-OFF23) which can be found here. More information about the performance can be found here.

Changelog description

Add new harness for MACE ML models supporting local and the general MACE-OFF23 models.

Status

[x] Code base linted
[x] Ready to go

codecov[bot] commented 6 months ago

Codecov Report

Merging #441 (77dc7b5) into master (7cad296) will decrease coverage by 1.69%. The diff coverage is 96.59%.

Additional details and impacted files

jthorton commented 4 months ago

Hi, @loriab just checking if anything else needs to be done to get this finished up :)